# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_3


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. 
;

_cell_length_a                   7.41980(10)
_cell_length_b                   9.86090(10)
_cell_length_c                   14.6526(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3167(5)
_cell_angle_gamma                90
_cell_volume                     1072.05(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m '
_symmetry_space_group_name_Hall  '-P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C16.50 Fe2 
# Dc =      1.92 Fooo =    520.00 Mu =     26.75 M =    309.88
# Found Formula = C13 H12 Fe1 N2 
# Dc =      1.56 FOOO =    520.00 Mu =     13.75 M =    252.10

_chemical_formula_sum            'C13 H12 Fe1 N2'
_chemical_formula_moiety         'C13 H12 Fe1 N2'
_chemical_compound_source        synthesized
_chemical_formula_weight         252.10


_cell_measurement_reflns_used    2568
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.610

_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    1.375

# Sheldrick geometric approximatio 0.84 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  1.00
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            15334
_reflns_number_total             2593
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 4768 
# Number of reflections with Friedels Law is 2593 
# Theoretical number of reflections is about 2459 


_diffrn_reflns_theta_min         2.745
_diffrn_reflns_theta_max         27.486
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.486
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.79
_oxford_diffrn_Wilson_scale      12.13

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.95
_refine_diff_density_max         0.92


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     4
_refine_ls_number_parameters     159
_oxford_refine_ls_R_factor_ref   0.0656
_refine_ls_wR_factor_ref         0.1085
_refine_ls_goodness_of_fit_ref   1.0157
_refine_ls_shift/su_max          0.0002266
_refine_ls_shift/su_mean         0.0000149


# The values computed from all data 
_oxford_reflns_number_all        2582
_refine_ls_R_factor_all          0.0656
_refine_ls_wR_factor_all         0.1085

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                1792
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_gt          0.0792

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 72.9 123. 77.1 33.9 8.16 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.44825(7) 0.2500 0.41047(4) 0.0213 1.0000 Uani S T . . . . .
C2 C 0.6715(4) 0.3673(3) 0.4354(2) 0.0283 1.0000 Uani . . . . . . .
C3 C 0.5947(4) 0.3223(3) 0.51938(19) 0.0293 1.0000 Uani . . . . . . .
C4 C 0.7184(5) 0.2500 0.3837(3) 0.0250 1.0000 Uani S T . . . . .
C5 C 0.7956(5) 0.2500 0.2920(3) 0.0260 1.0000 Uani S T . . . . .
N6 N 0.8372(3) 0.3621(3) 0.24511(17) 0.0290 1.0000 Uani . . . . . . .
C7 C 0.9097(4) 0.3190(3) 0.1640(2) 0.0298 1.0000 Uani . . . . . . .
C8 C 0.2696(4) 0.3672(3) 0.3383(2) 0.0301 1.0000 Uani . . . . . . .
C9 C 0.3181(6) 0.250000(7) 0.2872(3) 0.0308 1.0000 Uani S T . . . . .
C10 C 0.1896(3) 0.3221(3) 0.4212(2) 0.0291 1.0000 Uani . . . . . . .
Fe11 Fe 0.56553(8) 0.7500 0.09067(4) 0.0265 1.0000 Uani S T . . . . .
C12 C 0.4953(4) 0.6323(3) 0.2003(2) 0.0293 1.0000 Uani . . . . . . .
C13 C 0.3375(4) 0.6778(4) 0.1528(2) 0.0345 1.0000 Uani . . . . . . .
C14 C 0.5933(6) 0.7500 0.2299(3) 0.0245 1.0000 Uani S T . . . . .
C15 C 0.7627(5) 0.7500 0.2793(3) 0.0240 1.0000 Uani S T . . . . .
N16 N 0.8510(3) 0.6385(3) 0.30543(18) 0.0313 1.0000 Uani . . . . . . .
C17 C 1.0030(4) 0.6813(3) 0.3513(2) 0.0304 1.0000 Uani . . . . . . .
C18 C 0.7287(5) 0.6339(4) 0.0104(2) 0.0466 1.0000 Uani . . . . . . .
C19 C 0.5773(5) 0.6776(4) -0.0406(2) 0.0454 1.0000 Uani . . . . . . .
C20 C 0.8224(7) 0.750000(7) 0.0420(4) 0.0477 1.0000 Uani S T . . . . .
H21 H 0.6885 0.4622 0.4171 0.0341 1.0000 Uiso R . . . . . .
H31 H 0.5482 0.3801 0.5691 0.0353 1.0000 Uiso R . . . . . .
H71 H 0.9507 0.3748 0.1192 0.0360 1.0000 Uiso R . . . . . .
H81 H 0.2894 0.4621 0.3202 0.0359 1.0000 Uiso R . . . . . .
H91 H 0.2986 0.2500 0.2294 0.0384 1.0000 Uiso RS . . . . . .
H101 H 0.1462 0.3793 0.4700 0.0352 1.0000 Uiso R . . . . . .
H121 H 0.5318 0.5378 0.2087 0.0351 1.0000 Uiso R . . . . . .
H131 H 0.2479 0.6201 0.1228 0.0414 1.0000 Uiso R . . . . . .
H171 H 1.0875 0.6240 0.3776 0.0374 1.0000 Uiso R . . . . . .
H191 H 0.4820 0.6198 -0.0670 0.0554 1.0000 Uiso R . . . . . .
H181 H 0.7640 0.5384 0.0215 0.0565 1.0000 Uiso R . . . . . .
H201 H 0.9032 0.7500 0.0934 0.0722 1.0000 Uiso RS . . . . . .
H161 H 0.8373 0.5614 0.2826 0.0397 0.5000 Uiso R . . . . . .
H61 H 0.8271 0.4426 0.2625 0.0378 0.5000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0191(3) 0.0237(3) 0.0211(3) 0.0000 0.0000(2) 0.0000
C2 0.0223(12) 0.0319(16) 0.0305(15) -0.0022(13) -0.0033(11) -0.0035(11)
C3 0.0241(13) 0.0414(18) 0.0224(13) -0.0057(13) -0.0029(10) -0.0003(12)
C4 0.0156(16) 0.033(2) 0.026(2) 0.0000 -0.0022(14) 0.0000
C5 0.0180(17) 0.033(2) 0.027(2) 0.0000 -0.0021(15) 0.0000
N6 0.0302(12) 0.0258(13) 0.0310(13) -0.0020(11) 0.0042(10) -0.0085(10)
C7 0.0320(15) 0.0297(16) 0.0278(14) 0.0036(13) 0.0021(12) -0.0033(12)
C8 0.0253(13) 0.0328(16) 0.0321(15) 0.0051(13) -0.0013(11) 0.0032(12)
C9 0.026(2) 0.044(3) 0.022(2) 0.0000 -0.0078(16) 0.0000
C10 0.0181(12) 0.0386(18) 0.0307(15) -0.0016(14) 0.0032(10) 0.0039(12)
Fe11 0.0281(3) 0.0314(4) 0.0200(3) 0.0000 0.0015(2) 0.0000
C12 0.0333(15) 0.0316(16) 0.0230(13) 0.0000(12) 0.0031(11) -0.0049(13)
C13 0.0283(14) 0.046(2) 0.0292(15) -0.0020(15) 0.0023(12) -0.0060(14)
C14 0.028(2) 0.025(2) 0.0204(18) 0.0000 -0.0002(15) 0.0000
C15 0.0284(19) 0.027(2) 0.0171(18) 0.0000 0.0033(15) 0.0000
N16 0.0357(13) 0.0237(13) 0.0343(13) -0.0071(11) -0.0044(11) 0.0062(11)
C17 0.0304(14) 0.0284(16) 0.0324(15) -0.0026(13) -0.0030(12) 0.0064(13)
C18 0.060(2) 0.046(2) 0.0345(17) 0.0016(17) 0.0195(16) 0.0109(18)
C19 0.053(2) 0.060(2) 0.0235(15) -0.0085(16) 0.0068(14) -0.0102(18)
C20 0.034(2) 0.078(4) 0.031(2) 0.0000 0.010(2) 0.0000

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3963(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C10 3_555 2.054(3) yes
Fe1 . C3 3_555 2.053(3) yes
Fe1 . C2 3_555 2.051(3) yes
Fe1 . C8 3_555 2.049(3) yes
Fe1 . C2 . 2.051(3) yes
Fe1 . C3 . 2.053(3) yes
Fe1 . C4 . 2.044(4) yes
Fe1 . C8 . 2.049(3) yes
Fe1 . C9 . 2.043(4) yes
Fe1 . C10 . 2.054(3) yes
C2 . C3 . 1.429(4) yes
C2 . C4 . 1.427(4) yes
C2 . H21 . 0.982 no
C3 . C3 3_555 1.426(7) yes
C3 . H31 . 0.988 no
C4 . C5 . 1.464(6) yes
C5 . N6 3_555 1.339(3) yes
C5 . N6 . 1.339(3) yes
N6 . C7 . 1.375(4) yes
N6 . H61 . 0.837 no
C7 . C7 3_555 1.360(6) yes
C7 . H71 . 0.911 no
C8 . C9 . 1.424(4) yes
C8 . C10 . 1.427(4) yes
C8 . H81 . 0.984 no
C9 . H91 . 0.859 no
C10 . C10 3_555 1.421(7) yes
C10 . H101 . 0.967 no
Fe11 . C19 3_565 2.054(3) yes
Fe11 . C13 3_565 2.053(3) yes
Fe11 . C12 3_565 2.052(3) yes
Fe11 . C18 3_565 2.044(3) yes
Fe11 . C12 . 2.052(3) yes
Fe11 . C13 . 2.053(3) yes
Fe11 . C14 . 2.049(4) yes
Fe11 . C18 . 2.044(3) yes
Fe11 . C19 . 2.054(3) yes
Fe11 . C20 . 2.038(5) yes
C12 . C13 . 1.431(4) yes
C12 . C14 . 1.435(4) yes
C12 . H121 . 0.978 no
C13 . C13 3_565 1.424(7) yes
C13 . H131 . 0.977 no
C14 . C15 . 1.447(6) yes
C15 . N16 3_565 1.335(3) yes
C15 . N16 . 1.335(3) yes
N16 . C17 . 1.376(4) yes
N16 . H161 . 0.837 no
C17 . C17 3_565 1.355(7) yes
C17 . H171 . 0.926 no
C18 . C19 . 1.414(6) yes
C18 . C20 . 1.416(5) yes
C18 . H181 . 0.990 no
C19 . C19 3_565 1.428(9) yes
C19 . H191 . 0.985 no
C20 . H201 . 0.959 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 3_555 Fe1 . C3 3_555 108.11(12) yes
C10 3_555 Fe1 . C2 3_555 123.05(13) yes
C3 3_555 Fe1 . C2 3_555 40.75(11) yes
C10 3_555 Fe1 . C8 3_555 40.72(12) yes
C3 3_555 Fe1 . C8 3_555 122.92(13) yes
C2 3_555 Fe1 . C8 3_555 107.07(13) yes
C10 3_555 Fe1 . C2 . 159.30(12) yes
C3 3_555 Fe1 . C2 . 68.53(12) yes
C2 3_555 Fe1 . C2 . 68.63(18) yes
C8 3_555 Fe1 . C2 . 158.39(12) yes
C10 3_555 Fe1 . C3 . 123.45(12) yes
C3 3_555 Fe1 . C3 . 40.64(19) yes
C2 3_555 Fe1 . C3 . 68.53(12) yes
C8 3_555 Fe1 . C3 . 159.28(13) yes
C2 . Fe1 . C3 . 40.75(11) yes
C10 3_555 Fe1 . C4 . 158.83(10) yes
C3 3_555 Fe1 . C4 . 68.52(13) yes
C2 3_555 Fe1 . C4 . 40.77(10) yes
C8 3_555 Fe1 . C4 . 122.23(12) yes
C2 . Fe1 . C4 . 40.77(10) yes
C10 3_555 Fe1 . C8 . 68.43(12) yes
C3 3_555 Fe1 . C8 . 159.28(13) yes
C2 3_555 Fe1 . C8 . 158.39(12) yes
C8 3_555 Fe1 . C8 . 68.69(18) yes
C2 . Fe1 . C8 . 107.07(13) yes
C10 3_555 Fe1 . C9 . 68.30(14) yes
C3 3_555 Fe1 . C9 . 158.81(10) yes
C2 3_555 Fe1 . C9 . 122.34(13) yes
C8 3_555 Fe1 . C9 . 40.73(11) yes
C2 . Fe1 . C9 . 122.34(13) yes
C10 3_555 Fe1 . C10 . 40.48(19) yes
C3 3_555 Fe1 . C10 . 123.45(12) yes
C2 3_555 Fe1 . C10 . 159.30(12) yes
C8 3_555 Fe1 . C10 . 68.43(12) yes
C2 . Fe1 . C10 . 123.05(13) yes
C3 . Fe1 . C4 . 68.52(13) yes
C3 . Fe1 . C8 . 122.92(13) yes
C4 . Fe1 . C8 . 122.23(12) yes
C3 . Fe1 . C9 . 158.81(10) yes
C4 . Fe1 . C9 . 106.86(17) yes
C8 . Fe1 . C9 . 40.73(11) yes
C3 . Fe1 . C10 . 108.11(12) yes
C4 . Fe1 . C10 . 158.83(10) yes
C8 . Fe1 . C10 . 40.72(12) yes
C9 . Fe1 . C10 . 68.30(14) yes
Fe1 . C2 . C3 . 69.70(16) yes
Fe1 . C2 . C4 . 69.35(19) yes
C3 . C2 . C4 . 107.8(3) yes
Fe1 . C2 . H21 . 126.4 no
C3 . C2 . H21 . 125.7 no
C4 . C2 . H21 . 126.6 no
C2 . C3 . C3 3_555 108.07(19) yes
C2 . C3 . Fe1 . 69.55(16) yes
C3 3_555 C3 . Fe1 . 69.68(9) yes
C2 . C3 . H31 . 126.7 no
C3 3_555 C3 . H31 . 125.2 no
Fe1 . C3 . H31 . 126.0 no
C2 . C4 . C2 3_555 108.3(4) yes
C2 . C4 . Fe1 . 69.88(18) yes
C2 3_555 C4 . Fe1 . 69.88(18) yes
C2 . C4 . C5 . 125.83(18) yes
C2 3_555 C4 . C5 . 125.83(18) yes
Fe1 . C4 . C5 . 124.4(3) yes
C4 . C5 . N6 3_555 124.33(19) yes
C4 . C5 . N6 . 124.33(19) yes
N6 3_555 C5 . N6 . 111.3(4) yes
C5 . N6 . C7 . 106.3(3) yes
C5 . N6 . H61 . 127.2 no
C7 . N6 . H61 . 126.4 no
N6 . C7 . C7 3_555 108.02(17) yes
N6 . C7 . H71 . 124.8 no
C7 3_555 C7 . H71 . 127.2 no
Fe1 . C8 . C9 . 69.4(2) yes
Fe1 . C8 . C10 . 69.83(17) yes
C9 . C8 . C10 . 107.5(3) yes
Fe1 . C8 . H81 . 125.3 no
C9 . C8 . H81 . 126.3 no
C10 . C8 . H81 . 126.1 no
C8 . C9 . C8 3_555 108.5(4) yes
C8 . C9 . Fe1 . 69.9(2) yes
C8 3_555 C9 . Fe1 . 69.9(2) yes
C8 . C9 . H91 . 118.5 no
C8 3_555 C9 . H91 . 118.5 no
Fe1 . C9 . H91 . 161.5 no
C8 . C10 . C10 3_555 108.18(19) yes
C8 . C10 . Fe1 . 69.46(16) yes
C10 3_555 C10 . Fe1 . 69.76(9) yes
C8 . C10 . H101 . 126.1 no
C10 3_555 C10 . H101 . 125.7 no
Fe1 . C10 . H101 . 125.0 no
C19 3_565 Fe11 . C13 3_565 109.51(14) yes
C19 3_565 Fe11 . C12 3_565 123.29(15) yes
C13 3_565 Fe11 . C12 3_565 40.81(12) yes
C19 3_565 Fe11 . C18 3_565 40.36(16) yes
C13 3_565 Fe11 . C18 3_565 123.58(16) yes
C12 3_565 Fe11 . C18 3_565 106.70(14) yes
C19 3_565 Fe11 . C12 . 160.43(15) yes
C13 3_565 Fe11 . C12 . 68.63(13) yes
C12 3_565 Fe11 . C12 . 68.92(18) yes
C18 3_565 Fe11 . C12 . 157.14(15) yes
C19 3_565 Fe11 . C13 . 125.11(14) yes
C13 3_565 Fe11 . C13 . 40.6(2) yes
C12 3_565 Fe11 . C13 . 68.63(13) yes
C18 3_565 Fe11 . C13 . 160.37(16) yes
C12 . Fe11 . C13 . 40.81(12) yes
C19 3_565 Fe11 . C14 . 158.07(13) yes
C13 3_565 Fe11 . C14 . 68.72(14) yes
C12 3_565 Fe11 . C14 . 40.98(10) yes
C18 3_565 Fe11 . C14 . 121.08(14) yes
C12 . Fe11 . C14 . 40.98(10) yes
C19 3_565 Fe11 . C18 . 68.14(15) yes
C13 3_565 Fe11 . C18 . 160.37(16) yes
C12 3_565 Fe11 . C18 . 157.14(15) yes
C18 3_565 Fe11 . C18 . 68.2(2) yes
C12 . Fe11 . C18 . 106.70(14) yes
C19 3_565 Fe11 . C19 . 40.7(2) yes
C13 3_565 Fe11 . C19 . 125.11(14) yes
C12 3_565 Fe11 . C19 . 160.43(15) yes
C18 3_565 Fe11 . C19 . 68.14(15) yes
C12 . Fe11 . C19 . 123.29(15) yes
C19 3_565 Fe11 . C20 . 68.17(18) yes
C13 3_565 Fe11 . C20 . 158.33(12) yes
C12 3_565 Fe11 . C20 . 121.04(15) yes
C18 3_565 Fe11 . C20 . 40.60(14) yes
C12 . Fe11 . C20 . 121.04(15) yes
C13 . Fe11 . C14 . 68.72(14) yes
C13 . Fe11 . C18 . 123.58(16) yes
C14 . Fe11 . C18 . 121.08(14) yes
C13 . Fe11 . C19 . 109.51(14) yes
C14 . Fe11 . C19 . 158.07(13) yes
C18 . Fe11 . C19 . 40.36(16) yes
C13 . Fe11 . C20 . 158.33(12) yes
C14 . Fe11 . C20 . 105.0(2) yes
C18 . Fe11 . C20 . 40.60(14) yes
C19 . Fe11 . C20 . 68.17(18) yes
Fe11 . C12 . C13 . 69.65(18) yes
Fe11 . C12 . C14 . 69.4(2) yes
C13 . C12 . C14 . 107.8(3) yes
Fe11 . C12 . H121 . 124.5 no
C13 . C12 . H121 . 125.8 no
C14 . C12 . H121 . 126.4 no
C12 . C13 . C13 3_565 108.27(19) yes
C12 . C13 . Fe11 . 69.54(16) yes
C13 3_565 C13 . Fe11 . 69.70(10) yes
C12 . C13 . H131 . 126.1 no
C13 3_565 C13 . H131 . 125.6 no
Fe11 . C13 . H131 . 124.2 no
C12 3_565 C14 . C12 . 107.9(4) yes
C12 3_565 C14 . Fe11 . 69.59(19) yes
C12 . C14 . Fe11 . 69.59(19) yes
C12 3_565 C14 . C15 . 126.02(18) yes
C12 . C14 . C15 . 126.02(18) yes
Fe11 . C14 . C15 . 125.5(3) yes
C14 . C15 . N16 3_565 124.54(18) yes
C14 . C15 . N16 . 124.54(18) yes
N16 3_565 C15 . N16 . 110.9(4) yes
C15 . N16 . C17 . 106.7(3) yes
C15 . N16 . H161 . 125.2 no
C17 . N16 . H161 . 124.8 no
N16 . C17 . C17 3_565 107.85(17) yes
N16 . C17 . H171 . 124.6 no
C17 3_565 C17 . H171 . 127.6 no
Fe11 . C18 . C19 . 70.2(2) yes
Fe11 . C18 . C20 . 69.5(2) yes
C19 . C18 . C20 . 108.3(4) yes
Fe11 . C18 . H181 . 126.5 no
C19 . C18 . H181 . 125.8 no
C20 . C18 . H181 . 125.9 no
C19 3_565 C19 . C18 . 107.7(2) yes
C19 3_565 C19 . Fe11 . 69.66(12) yes
C18 . C19 . Fe11 . 69.41(19) yes
C19 3_565 C19 . H191 . 125.3 no
C18 . C19 . H191 . 126.7 no
Fe11 . C19 . H191 . 122.3 no
C18 3_565 C20 . C18 . 107.9(5) yes
C18 3_565 C20 . Fe11 . 69.9(2) yes
C18 . C20 . Fe11 . 69.9(2) yes
C18 3_565 C20 . H201 . 124.1 no
C18 . C20 . H201 . 124.1 no
Fe11 . C20 . H201 . 107.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N16 . H161 . N6 . 169 0.84 2.04 2.867(4) yes
N6 . H61 . N16 . 170 0.84 2.04 2.867(4) yes
_database_code_depnum_ccdc_archive 'CCDC 954138'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5I
#==============================================================================

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. 
;

_cell_length_a                   12.23150(10)
_cell_length_b                   12.4402(2)
_cell_length_c                   14.9115(2)
_cell_angle_alpha                95.1399(5)
_cell_angle_beta                 101.6417(6)
_cell_angle_gamma                117.6652(7)
_cell_volume                     1923.80(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C49 Fe2 I2 O2 
# Dc =      1.70 Fooo =    988.00 Mu =     23.98 M =    986.04
# Found Formula = C43 H42 Fe2 I2 N4 O1 
# Dc =      1.72 FOOO =    988.00 Mu =     23.99 M =    996.33

_chemical_formula_sum            'C43 H42 Fe2 I2 N4 O1'
_chemical_formula_moiety         'C42 H38 Fe2 N4, C H4 O, 2(I)'
_chemical_compound_source        synthesized
_chemical_formula_weight         996.33


_cell_measurement_reflns_used    8514
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_max          0.320

_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    2.399

# Sheldrick geometric approximatio 0.56 0.79 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.00
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            38427
_reflns_number_total             8735
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8735 
# Theoretical number of reflections is about 17601 


_diffrn_reflns_theta_min         5.094
_diffrn_reflns_theta_max         27.456
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        26.907
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.89
_oxford_diffrn_Wilson_scale      27.25

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.90
_refine_diff_density_max         0.75


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     0
_refine_ls_number_parameters     469
_oxford_refine_ls_R_factor_ref   0.0360
_refine_ls_wR_factor_ref         0.0750
_refine_ls_goodness_of_fit_ref   0.8707
_refine_ls_shift/su_max          0.0011507
_refine_ls_shift/su_mean         0.0000210


# The values computed from all data 
_oxford_reflns_number_all        7181
_refine_ls_R_factor_all          0.0360
_refine_ls_wR_factor_all         0.0750

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                6051
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_gt          0.0656

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 11.3 16.5 8.24 2.30 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
I1 I 0.82814(2) 0.38649(2) 0.239404(15) 0.0255 1.0000 Uani . . . . . . .
I2 I 1.16642(2) 1.07317(2) 0.252788(16) 0.0283 1.0000 Uani . . . . . . .
Fe3 Fe 0.19259(4) 0.40705(4) 0.05347(3) 0.0177 1.0000 Uani . . . . . . .
C4 C 0.0217(3) 0.3381(3) -0.0450(3) 0.0299 1.0000 Uani . . . . . . .
C5 C 0.0078(3) 0.3695(3) 0.0441(3) 0.0313 1.0000 Uani . . . . . . .
C6 C 0.0397(3) 0.2990(3) 0.1033(3) 0.0300 1.0000 Uani . . . . . . .
C7 C 0.0719(3) 0.2226(3) 0.0504(3) 0.0276 1.0000 Uani . . . . . . .
C8 C 0.0605(3) 0.2464(3) -0.0418(3) 0.0279 1.0000 Uani . . . . . . .
C9 C 0.3177(3) 0.5528(3) 0.0075(2) 0.0236 1.0000 Uani . . . . . . .
C10 C 0.3158(3) 0.5927(3) 0.1008(2) 0.0188 1.0000 Uani . . . . . . .
C11 C 0.3547(3) 0.5242(3) 0.1606(2) 0.0221 1.0000 Uani . . . . . . .
C12 C 0.3789(3) 0.4440(3) 0.1045(3) 0.0259 1.0000 Uani . . . . . . .
C13 C 0.3564(3) 0.4609(3) 0.0116(3) 0.0269 1.0000 Uani . . . . . . .
C14 C 0.2873(3) 0.6882(3) 0.1321(2) 0.0178 1.0000 Uani . . . . . . .
N15 N 0.2429(2) 0.6992(2) 0.20637(18) 0.0175 1.0000 Uani . . . . . . .
C16 C 0.1989(3) 0.6103(3) 0.2673(2) 0.0197 1.0000 Uani . . . . . . .
C17 C 0.2879(3) 0.6611(3) 0.3659(2) 0.0187 1.0000 Uani . . . . . . .
C18 C 0.4187(3) 0.7428(3) 0.3829(2) 0.0202 1.0000 Uani . . . . . . .
C19 C 0.5008(3) 0.7839(3) 0.4725(2) 0.0195 1.0000 Uani . . . . . . .
C20 C 0.6446(3) 0.8664(3) 0.4923(2) 0.0233 1.0000 Uani . . . . . . .
N21 N 0.6807(3) 0.9426(2) 0.42231(18) 0.0188 1.0000 Uani . . . . . . .
C22 C 0.6809(3) 1.0541(3) 0.4268(2) 0.0244 1.0000 Uani . . . . . . .
C23 C 0.7299(3) 1.1056(3) 0.3588(2) 0.0230 1.0000 Uani . . . . . . .
N24 N 0.7591(3) 1.0252(2) 0.31263(19) 0.0187 1.0000 Uani . . . . . . .
C25 C 0.7286(3) 0.9247(3) 0.3519(2) 0.0192 1.0000 Uani . . . . . . .
C26 C 0.7349(3) 0.8142(3) 0.3193(2) 0.0202 1.0000 Uani . . . . . . .
Fe27 Fe 0.84797(4) 0.74565(4) 0.38121(3) 0.0188 1.0000 Uani . . . . . . .
C28 C 0.8119(4) 0.8051(3) 0.2616(2) 0.0252 1.0000 Uani . . . . . . .
C29 C 0.7791(4) 0.6781(3) 0.2398(2) 0.0292 1.0000 Uani . . . . . . .
C30 C 0.6848(3) 0.6088(3) 0.2836(3) 0.0291 1.0000 Uani . . . . . . .
C31 C 0.6567(3) 0.6911(3) 0.3335(3) 0.0256 1.0000 Uani . . . . . . .
C32 C 0.9683(4) 0.8486(4) 0.5108(3) 0.0384 1.0000 Uani . . . . . . .
C33 C 0.9035(4) 0.7221(4) 0.5160(3) 0.0373 1.0000 Uani . . . . . . .
C34 C 0.9322(4) 0.6560(4) 0.4514(3) 0.0329 1.0000 Uani . . . . . . .
C35 C 1.0153(4) 0.7416(4) 0.4082(3) 0.0368 1.0000 Uani . . . . . . .
C36 C 1.0379(4) 0.8616(4) 0.4440(3) 0.0367 1.0000 Uani . . . . . . .
C37 C 0.8128(3) 1.0523(3) 0.2317(2) 0.0214 1.0000 Uani . . . . . . .
C38 C 0.7175(3) 0.9711(3) 0.1394(2) 0.0197 1.0000 Uani . . . . . . .
C39 C 0.7626(3) 0.9435(3) 0.0666(2) 0.0238 1.0000 Uani . . . . . . .
C40 C 0.6783(4) 0.8769(3) -0.0206(3) 0.0276 1.0000 Uani . . . . . . .
C41 C 0.5481(4) 0.8356(3) -0.0357(2) 0.0263 1.0000 Uani . . . . . . .
C42 C 0.5012(3) 0.8624(3) 0.0358(2) 0.0201 1.0000 Uani . . . . . . .
C43 C 0.5865(3) 0.9297(3) 0.1231(2) 0.0202 1.0000 Uani . . . . . . .
C44 C 0.3602(3) 0.8242(3) 0.0154(2) 0.0217 1.0000 Uani . . . . . . .
N45 N 0.3083(2) 0.7898(2) 0.09560(19) 0.0196 1.0000 Uani . . . . . . .
C46 C 0.2776(3) 0.8640(3) 0.1482(2) 0.0234 1.0000 Uani . . . . . . .
C47 C 0.2379(3) 0.8077(3) 0.2168(2) 0.0221 1.0000 Uani . . . . . . .
C48 C 0.4514(3) 0.7447(3) 0.5473(2) 0.0233 1.0000 Uani . . . . . . .
C49 C 0.3206(3) 0.6626(3) 0.5310(2) 0.0254 1.0000 Uani . . . . . . .
C50 C 0.2395(3) 0.6209(3) 0.4406(2) 0.0235 1.0000 Uani . . . . . . .
O51 O 0.2654(4) 0.3881(3) 0.3276(2) 0.0532 1.0000 Uani . . . . . . .
C52 C 0.3809(5) 0.4240(5) 0.3962(4) 0.0501 1.0000 Uani . . . . . . .
H41 H 0.0089 0.3762 -0.0980 0.0373 1.0000 Uiso R . . . . . .
H51 H -0.0189 0.4308 0.0613 0.0392 1.0000 Uiso R . . . . . .
H61 H 0.0372 0.3013 0.1706 0.0401 1.0000 Uiso R . . . . . .
H71 H 0.1029 0.1686 0.0752 0.0337 1.0000 Uiso R . . . . . .
H81 H 0.0732 0.2033 -0.0952 0.0335 1.0000 Uiso R . . . . . .
H91 H 0.2922 0.5800 -0.0487 0.0295 1.0000 Uiso R . . . . . .
H111 H 0.3606 0.5313 0.2287 0.0297 1.0000 Uiso R . . . . . .
H121 H 0.4067 0.3858 0.1268 0.0327 1.0000 Uiso R . . . . . .
H131 H 0.3668 0.4167 -0.0415 0.0359 1.0000 Uiso R . . . . . .
H161 H 0.1133 0.5903 0.2674 0.0254 1.0000 Uiso R . . . . . .
H162 H 0.1968 0.5339 0.2417 0.0246 1.0000 Uiso R . . . . . .
H181 H 0.4502 0.7701 0.3339 0.0264 1.0000 Uiso R . . . . . .
H201 H 0.6768 0.9217 0.5524 0.0324 1.0000 Uiso R . . . . . .
H202 H 0.6848 0.8158 0.4909 0.0324 1.0000 Uiso R . . . . . .
H221 H 0.6553 1.0867 0.4697 0.0302 1.0000 Uiso R . . . . . .
H231 H 0.7416 1.1807 0.3429 0.0278 1.0000 Uiso R . . . . . .
H281 H 0.8761 0.8748 0.2401 0.0303 1.0000 Uiso R . . . . . .
H291 H 0.8158 0.6409 0.2031 0.0391 1.0000 Uiso R . . . . . .
H301 H 0.6477 0.5192 0.2824 0.0348 1.0000 Uiso R . . . . . .
H311 H 0.5910 0.6664 0.3677 0.0356 1.0000 Uiso R . . . . . .
H321 H 0.9631 0.9149 0.5443 0.0470 1.0000 Uiso R . . . . . .
H331 H 0.8429 0.6853 0.5518 0.0437 1.0000 Uiso R . . . . . .
H341 H 0.9005 0.5658 0.4355 0.0395 1.0000 Uiso R . . . . . .
H351 H 1.0486 0.7199 0.3598 0.0484 1.0000 Uiso R . . . . . .
H361 H 1.0909 0.9382 0.4243 0.0444 1.0000 Uiso R . . . . . .
H371 H 0.8328 1.1365 0.2266 0.0283 1.0000 Uiso R . . . . . .
H372 H 0.8896 1.0434 0.2410 0.0281 1.0000 Uiso R . . . . . .
H391 H 0.8497 0.9692 0.0798 0.0332 1.0000 Uiso R . . . . . .
H401 H 0.7105 0.8613 -0.0698 0.0347 1.0000 Uiso R . . . . . .
H411 H 0.4897 0.7875 -0.0961 0.0313 1.0000 Uiso R . . . . . .
H431 H 0.5563 0.9480 0.1709 0.0260 1.0000 Uiso R . . . . . .
H441 H 0.3497 0.8947 0.0019 0.0268 1.0000 Uiso R . . . . . .
H442 H 0.3104 0.7558 -0.0378 0.0257 1.0000 Uiso R . . . . . .
H461 H 0.2846 0.9392 0.1370 0.0302 1.0000 Uiso R . . . . . .
H471 H 0.2106 0.8343 0.2642 0.0277 1.0000 Uiso R . . . . . .
H481 H 0.5064 0.7743 0.6089 0.0299 1.0000 Uiso R . . . . . .
H491 H 0.2855 0.6341 0.5802 0.0300 1.0000 Uiso R . . . . . .
H501 H 0.1538 0.5653 0.4310 0.0273 1.0000 Uiso R . . . . . .
H522 H 0.4449 0.4329 0.3631 0.0743 1.0000 Uiso R . . . . . .
H521 H 0.4050 0.5036 0.4345 0.0743 1.0000 Uiso R . . . . . .
H523 H 0.3659 0.3597 0.4336 0.0747 1.0000 Uiso R . . . . . .
H512 H 0.2558 0.3222 0.2930 0.0811 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.03266(13) 0.02285(12) 0.02332(12) 0.00676(9) 0.01104(9) 0.01405(10)
I2 0.03332(13) 0.03085(13) 0.02419(12) 0.00759(9) 0.00899(9) 0.01792(10)
Fe3 0.0154(2) 0.0171(2) 0.0190(2) 0.00357(17) 0.00344(18) 0.00737(18)
C4 0.0208(17) 0.0268(18) 0.0303(19) -0.0008(15) -0.0073(14) 0.0092(15)
C5 0.0164(16) 0.0241(18) 0.047(2) 0.0006(16) 0.0054(15) 0.0077(14)
C6 0.0223(17) 0.0247(18) 0.036(2) 0.0045(15) 0.0129(15) 0.0046(14)
C7 0.0238(17) 0.0179(16) 0.038(2) 0.0081(14) 0.0080(15) 0.0073(14)
C8 0.0249(17) 0.0220(17) 0.0268(18) -0.0034(14) 0.0012(14) 0.0074(14)
C9 0.0232(16) 0.0219(16) 0.0224(17) 0.0062(13) 0.0116(13) 0.0063(14)
C10 0.0152(14) 0.0185(15) 0.0215(16) 0.0044(12) 0.0064(12) 0.0069(12)
C11 0.0184(16) 0.0216(16) 0.0224(16) 0.0029(13) 0.0009(13) 0.0089(13)
C12 0.0176(16) 0.0232(17) 0.0341(19) 0.0012(14) 0.0007(14) 0.0112(14)
C13 0.0205(17) 0.0292(18) 0.0290(18) -0.0001(14) 0.0093(14) 0.0109(14)
C14 0.0114(14) 0.0183(15) 0.0185(15) 0.0043(12) 0.0003(12) 0.0047(12)
N15 0.0153(12) 0.0172(13) 0.0177(13) 0.0030(10) 0.0018(10) 0.0073(11)
C16 0.0158(15) 0.0223(16) 0.0211(16) 0.0086(13) 0.0091(12) 0.0072(13)
C17 0.0198(15) 0.0181(15) 0.0217(16) 0.0062(12) 0.0078(13) 0.0109(13)
C18 0.0235(16) 0.0209(16) 0.0210(16) 0.0092(13) 0.0096(13) 0.0125(14)
C19 0.0217(16) 0.0182(15) 0.0199(15) 0.0058(12) 0.0058(13) 0.0106(13)
C20 0.0231(17) 0.0244(17) 0.0206(16) 0.0089(13) 0.0054(13) 0.0098(14)
N21 0.0170(13) 0.0193(13) 0.0171(13) 0.0040(10) 0.0019(10) 0.0077(11)
C22 0.0252(17) 0.0208(16) 0.0249(17) 0.0019(13) 0.0036(14) 0.0113(14)
C23 0.0233(16) 0.0172(16) 0.0281(18) 0.0068(13) 0.0049(14) 0.0101(13)
N24 0.0177(13) 0.0187(13) 0.0200(13) 0.0059(11) 0.0053(11) 0.0088(11)
C25 0.0146(14) 0.0187(15) 0.0206(16) 0.0040(12) 0.0009(12) 0.0069(12)
C26 0.0172(15) 0.0210(16) 0.0195(15) 0.0026(12) 0.0001(12) 0.0094(13)
Fe27 0.0175(2) 0.0182(2) 0.0199(2) 0.00408(18) 0.00326(18) 0.00902(19)
C28 0.0327(19) 0.0279(18) 0.0194(16) 0.0063(13) 0.0053(14) 0.0191(16)
C29 0.039(2) 0.0323(19) 0.0200(17) 0.0002(14) -0.0001(15) 0.0248(17)
C30 0.0259(18) 0.0197(17) 0.0341(19) 0.0005(14) -0.0029(15) 0.0106(14)
C31 0.0171(16) 0.0206(17) 0.0344(19) 0.0048(14) 0.0026(14) 0.0075(13)
C32 0.044(2) 0.037(2) 0.029(2) -0.0093(16) -0.0135(17) 0.0284(19)
C33 0.036(2) 0.056(3) 0.0255(19) 0.0176(18) 0.0068(16) 0.026(2)
C34 0.037(2) 0.0291(19) 0.034(2) 0.0081(16) 0.0002(16) 0.0208(17)
C35 0.027(2) 0.050(2) 0.039(2) 0.0110(19) 0.0065(17) 0.0251(19)
C36 0.0209(18) 0.034(2) 0.044(2) 0.0129(17) -0.0032(16) 0.0087(16)
C37 0.0195(15) 0.0229(16) 0.0244(17) 0.0103(13) 0.0104(13) 0.0098(13)
C38 0.0244(16) 0.0201(16) 0.0206(16) 0.0116(13) 0.0093(13) 0.0132(13)
C39 0.0248(17) 0.0238(17) 0.0294(18) 0.0109(14) 0.0134(14) 0.0141(14)
C40 0.036(2) 0.0267(18) 0.0276(18) 0.0075(14) 0.0170(16) 0.0184(16)
C41 0.0332(19) 0.0214(17) 0.0230(17) 0.0051(13) 0.0091(14) 0.0118(15)
C42 0.0239(16) 0.0175(15) 0.0198(16) 0.0071(12) 0.0075(13) 0.0099(13)
C43 0.0231(16) 0.0237(16) 0.0169(15) 0.0072(12) 0.0084(13) 0.0124(14)
C44 0.0224(16) 0.0217(16) 0.0174(15) 0.0081(13) 0.0042(13) 0.0078(13)
N45 0.0161(13) 0.0183(13) 0.0204(14) 0.0046(11) 0.0030(11) 0.0060(11)
C46 0.0205(16) 0.0212(16) 0.0275(17) 0.0044(13) 0.0041(14) 0.0107(13)
C47 0.0185(15) 0.0218(16) 0.0267(17) 0.0048(13) 0.0061(13) 0.0105(13)
C48 0.0281(17) 0.0268(17) 0.0150(15) 0.0040(13) 0.0045(13) 0.0143(15)
C49 0.0317(19) 0.0319(18) 0.0211(17) 0.0114(14) 0.0145(14) 0.0187(16)
C50 0.0215(16) 0.0226(17) 0.0303(18) 0.0094(14) 0.0118(14) 0.0116(14)
O51 0.077(2) 0.0442(18) 0.0425(18) 0.0111(14) 0.0122(17) 0.0344(18)
C52 0.051(3) 0.041(2) 0.066(3) 0.024(2) 0.023(2) 0.024(2)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19586(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe3 . C4 . 2.032(3) yes
Fe3 . C5 . 2.055(4) yes
Fe3 . C6 . 2.065(4) yes
Fe3 . C7 . 2.063(3) yes
Fe3 . C8 . 2.046(3) yes
Fe3 . C9 . 2.042(3) yes
Fe3 . C10 . 2.037(3) yes
Fe3 . C11 . 2.057(3) yes
Fe3 . C12 . 2.062(3) yes
Fe3 . C13 . 2.047(3) yes
C4 . C5 . 1.416(6) yes
C4 . C8 . 1.425(5) yes
C4 . H41 . 0.981 no
C5 . C6 . 1.421(6) yes
C5 . H51 . 0.992 no
C6 . C7 . 1.421(5) yes
C6 . H61 . 1.007 no
C7 . C8 . 1.425(5) yes
C7 . H71 . 0.977 no
C8 . H81 . 0.997 no
C9 . C10 . 1.443(5) yes
C9 . C13 . 1.428(5) yes
C9 . H91 . 0.978 no
C10 . C11 . 1.446(5) yes
C10 . C14 . 1.450(5) yes
C11 . C12 . 1.418(5) yes
C11 . H111 . 0.996 no
C12 . C13 . 1.411(5) yes
C12 . H121 . 0.988 no
C13 . H131 . 0.986 no
C14 . N15 . 1.351(4) yes
C14 . N45 . 1.355(4) yes
N15 . C16 . 1.471(4) yes
N15 . C47 . 1.376(4) yes
C16 . C17 . 1.514(4) yes
C16 . H161 . 0.957 no
C16 . H162 . 0.979 no
C17 . C18 . 1.392(5) yes
C17 . C50 . 1.390(5) yes
C18 . C19 . 1.384(5) yes
C18 . H181 . 0.913 no
C19 . C20 . 1.515(5) yes
C19 . C48 . 1.392(5) yes
C20 . N21 . 1.469(4) yes
C20 . H201 . 0.964 no
C20 . H202 . 0.963 no
N21 . C22 . 1.381(4) yes
N21 . C25 . 1.350(4) yes
C22 . C23 . 1.343(5) yes
C22 . H221 . 0.908 no
C23 . N24 . 1.381(4) yes
C23 . H231 . 0.938 no
N24 . C25 . 1.354(4) yes
N24 . C37 . 1.479(4) yes
C25 . C26 . 1.457(5) yes
C26 . Fe27 . 2.053(3) yes
C26 . C28 . 1.431(5) yes
C26 . C31 . 1.443(5) yes
Fe27 . C28 . 2.035(3) yes
Fe27 . C29 . 2.043(3) yes
Fe27 . C30 . 2.056(4) yes
Fe27 . C31 . 2.051(3) yes
Fe27 . C32 . 2.049(4) yes
Fe27 . C33 . 2.079(4) yes
Fe27 . C34 . 2.060(4) yes
Fe27 . C35 . 2.031(4) yes
Fe27 . C36 . 2.030(4) yes
C28 . C29 . 1.425(5) yes
C28 . H281 . 0.995 no
C29 . C30 . 1.408(6) yes
C29 . H291 . 0.980 no
C30 . C31 . 1.419(5) yes
C30 . H301 . 0.987 no
C31 . H311 . 0.983 no
C32 . C33 . 1.414(6) yes
C32 . C36 . 1.410(6) yes
C32 . H321 . 0.960 no
C33 . C34 . 1.410(6) yes
C33 . H331 . 0.966 no
C34 . C35 . 1.402(6) yes
C34 . H341 . 0.987 no
C35 . C36 . 1.416(6) yes
C35 . H351 . 0.970 no
C36 . H361 . 0.984 no
C37 . C38 . 1.511(5) yes
C37 . H371 . 0.973 no
C37 . H372 . 0.981 no
C38 . C39 . 1.397(5) yes
C38 . C43 . 1.394(5) yes
C39 . C40 . 1.383(5) yes
C39 . H391 . 0.929 no
C40 . C41 . 1.388(5) yes
C40 . H401 . 0.945 no
C41 . C42 . 1.392(5) yes
C41 . H411 . 0.962 no
C42 . C43 . 1.389(5) yes
C42 . C44 . 1.515(5) yes
C43 . H431 . 0.922 no
C44 . N45 . 1.470(4) yes
C44 . H441 . 0.976 no
C44 . H442 . 0.963 no
N45 . C46 . 1.385(4) yes
C46 . C47 . 1.337(5) yes
C46 . H461 . 0.932 no
C47 . H471 . 0.936 no
C48 . C49 . 1.395(5) yes
C48 . H481 . 0.945 no
C49 . C50 . 1.388(5) yes
C49 . H491 . 0.938 no
C50 . H501 . 0.920 no
O51 . C52 . 1.411(6) yes
O51 . H512 . 0.874 no
C52 . H522 . 0.976 no
C52 . H521 . 0.977 no
C52 . H523 . 0.985 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 . Fe3 . C5 . 40.52(16) yes
C4 . Fe3 . C6 . 68.16(16) yes
C5 . Fe3 . C6 . 40.35(16) yes
C4 . Fe3 . C7 . 68.37(15) yes
C5 . Fe3 . C7 . 67.92(15) yes
C6 . Fe3 . C7 . 40.28(15) yes
C4 . Fe3 . C8 . 40.91(15) yes
C5 . Fe3 . C8 . 68.27(15) yes
C6 . Fe3 . C8 . 68.11(15) yes
C7 . Fe3 . C8 . 40.58(15) yes
C4 . Fe3 . C9 . 104.36(15) yes
C5 . Fe3 . C9 . 122.44(15) yes
C6 . Fe3 . C9 . 160.41(15) yes
C7 . Fe3 . C9 . 155.69(15) yes
C8 . Fe3 . C9 . 118.88(15) yes
C4 . Fe3 . C10 . 122.47(14) yes
C5 . Fe3 . C10 . 109.68(14) yes
C6 . Fe3 . C10 . 126.15(14) yes
C7 . Fe3 . C10 . 161.71(14) yes
C8 . Fe3 . C10 . 157.04(14) yes
C4 . Fe3 . C11 . 161.34(14) yes
C5 . Fe3 . C11 . 127.20(15) yes
C6 . Fe3 . C11 . 111.78(15) yes
C7 . Fe3 . C11 . 124.55(14) yes
C8 . Fe3 . C11 . 157.63(14) yes
C4 . Fe3 . C12 . 155.30(16) yes
C5 . Fe3 . C12 . 162.73(16) yes
C6 . Fe3 . C12 . 125.73(15) yes
C7 . Fe3 . C12 . 107.87(14) yes
C8 . Fe3 . C12 . 120.24(15) yes
C4 . Fe3 . C13 . 119.19(16) yes
C5 . Fe3 . C13 . 156.68(16) yes
C6 . Fe3 . C13 . 158.66(15) yes
C7 . Fe3 . C13 . 120.85(15) yes
C8 . Fe3 . C13 . 103.55(15) yes
C9 . Fe3 . C10 . 41.44(13) yes
C9 . Fe3 . C11 . 69.24(14) yes
C10 . Fe3 . C11 . 41.35(13) yes
C9 . Fe3 . C12 . 68.55(15) yes
C10 . Fe3 . C12 . 68.72(13) yes
C11 . Fe3 . C12 . 40.28(14) yes
C9 . Fe3 . C13 . 40.89(14) yes
C10 . Fe3 . C13 . 68.92(13) yes
C11 . Fe3 . C13 . 68.12(14) yes
C12 . Fe3 . C13 . 40.17(15) yes
Fe3 . C4 . C5 . 70.6(2) yes
Fe3 . C4 . C8 . 70.1(2) yes
C5 . C4 . C8 . 108.2(3) yes
Fe3 . C4 . H41 . 123.5 no
C5 . C4 . H41 . 124.5 no
C8 . C4 . H41 . 127.2 no
C4 . C5 . Fe3 . 68.9(2) yes
C4 . C5 . C6 . 108.1(3) yes
Fe3 . C5 . C6 . 70.2(2) yes
C4 . C5 . H51 . 125.2 no
Fe3 . C5 . H51 . 126.1 no
C6 . C5 . H51 . 126.8 no
C5 . C6 . Fe3 . 69.5(2) yes
C5 . C6 . C7 . 108.1(3) yes
Fe3 . C6 . C7 . 69.8(2) yes
C5 . C6 . H61 . 125.6 no
Fe3 . C6 . H61 . 127.7 no
C7 . C6 . H61 . 126.3 no
C6 . C7 . Fe3 . 69.9(2) yes
C6 . C7 . C8 . 108.0(3) yes
Fe3 . C7 . C8 . 69.1(2) yes
C6 . C7 . H71 . 125.1 no
Fe3 . C7 . H71 . 122.9 no
C8 . C7 . H71 . 126.7 no
C4 . C8 . C7 . 107.7(3) yes
C4 . C8 . Fe3 . 69.01(19) yes
C7 . C8 . Fe3 . 70.3(2) yes
C4 . C8 . H81 . 126.4 no
C7 . C8 . H81 . 125.9 no
Fe3 . C8 . H81 . 128.4 no
Fe3 . C9 . C10 . 69.09(18) yes
Fe3 . C9 . C13 . 69.72(19) yes
C10 . C9 . C13 . 107.2(3) yes
Fe3 . C9 . H91 . 123.6 no
C10 . C9 . H91 . 126.3 no
C13 . C9 . H91 . 126.4 no
C9 . C10 . Fe3 . 69.47(18) yes
C9 . C10 . C11 . 107.4(3) yes
Fe3 . C10 . C11 . 70.06(18) yes
C9 . C10 . C14 . 127.4(3) yes
Fe3 . C10 . C14 . 128.2(2) yes
C11 . C10 . C14 . 125.1(3) yes
C10 . C11 . Fe3 . 68.59(18) yes
C10 . C11 . C12 . 107.8(3) yes
Fe3 . C11 . C12 . 70.05(19) yes
C10 . C11 . H111 . 125.4 no
Fe3 . C11 . H111 . 125.5 no
C12 . C11 . H111 . 126.8 no
C11 . C12 . Fe3 . 69.67(19) yes
C11 . C12 . C13 . 108.6(3) yes
Fe3 . C12 . C13 . 69.34(19) yes
C11 . C12 . H121 . 125.6 no
Fe3 . C12 . H121 . 126.8 no
C13 . C12 . H121 . 125.8 no
C9 . C13 . C12 . 109.0(3) yes
C9 . C13 . Fe3 . 69.39(19) yes
C12 . C13 . Fe3 . 70.5(2) yes
C9 . C13 . H131 . 125.8 no
C12 . C13 . H131 . 125.2 no
Fe3 . C13 . H131 . 126.7 no
C10 . C14 . N15 . 127.6(3) yes
C10 . C14 . N45 . 126.3(3) yes
N15 . C14 . N45 . 105.9(3) yes
C14 . N15 . C16 . 128.0(3) yes
C14 . N15 . C47 . 109.8(3) yes
C16 . N15 . C47 . 122.2(3) yes
N15 . C16 . C17 . 111.7(3) yes
N15 . C16 . H161 . 108.7 no
C17 . C16 . H161 . 111.0 no
N15 . C16 . H162 . 109.0 no
C17 . C16 . H162 . 108.3 no
H161 . C16 . H162 . 108.1 no
C16 . C17 . C18 . 121.4(3) yes
C16 . C17 . C50 . 119.5(3) yes
C18 . C17 . C50 . 119.1(3) yes
C17 . C18 . C19 . 121.2(3) yes
C17 . C18 . H181 . 119.0 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 122.2(3) yes
C18 . C19 . C48 . 119.5(3) yes
C20 . C19 . C48 . 118.2(3) yes
C19 . C20 . N21 . 113.1(3) yes
C19 . C20 . H201 . 108.8 no
N21 . C20 . H201 . 107.8 no
C19 . C20 . H202 . 109.6 no
N21 . C20 . H202 . 106.3 no
H201 . C20 . H202 . 111.2 no
C20 . N21 . C22 . 122.1(3) yes
C20 . N21 . C25 . 127.8(3) yes
C22 . N21 . C25 . 109.8(3) yes
N21 . C22 . C23 . 107.2(3) yes
N21 . C22 . H221 . 125.5 no
C23 . C22 . H221 . 127.2 no
C22 . C23 . N24 . 107.2(3) yes
C22 . C23 . H231 . 128.2 no
N24 . C23 . H231 . 124.6 no
C23 . N24 . C25 . 109.7(3) yes
C23 . N24 . C37 . 121.5(3) yes
C25 . N24 . C37 . 128.8(3) yes
N24 . C25 . N21 . 106.1(3) yes
N24 . C25 . C26 . 126.9(3) yes
N21 . C25 . C26 . 126.8(3) yes
C25 . C26 . Fe27 . 130.4(2) yes
C25 . C26 . C28 . 126.7(3) yes
Fe27 . C26 . C28 . 68.86(18) yes
C25 . C26 . C31 . 125.9(3) yes
Fe27 . C26 . C31 . 69.35(18) yes
C28 . C26 . C31 . 107.2(3) yes
C26 . Fe27 . C28 . 40.99(13) yes
C26 . Fe27 . C29 . 68.53(14) yes
C28 . Fe27 . C29 . 40.90(14) yes
C26 . Fe27 . C30 . 68.58(13) yes
C28 . Fe27 . C30 . 68.55(15) yes
C29 . Fe27 . C30 . 40.18(16) yes
C26 . Fe27 . C31 . 41.19(13) yes
C28 . Fe27 . C31 . 68.99(15) yes
C29 . Fe27 . C31 . 68.07(15) yes
C30 . Fe27 . C31 . 40.42(14) yes
C26 . Fe27 . C32 . 114.08(14) yes
C28 . Fe27 . C32 . 128.81(16) yes
C29 . Fe27 . C32 . 161.73(18) yes
C30 . Fe27 . C32 . 158.02(18) yes
C31 . Fe27 . C32 . 126.66(17) yes
C26 . Fe27 . C33 . 134.49(15) yes
C28 . Fe27 . C33 . 168.62(16) yes
C29 . Fe27 . C33 . 150.21(16) yes
C30 . Fe27 . C33 . 121.56(17) yes
C31 . Fe27 . C33 . 114.58(16) yes
C26 . Fe27 . C34 . 169.32(15) yes
C28 . Fe27 . C34 . 146.88(15) yes
C29 . Fe27 . C34 . 113.63(15) yes
C30 . Fe27 . C34 . 105.91(15) yes
C31 . Fe27 . C34 . 128.85(15) yes
C26 . Fe27 . C35 . 150.58(16) yes
C28 . Fe27 . C35 . 113.27(16) yes
C29 . Fe27 . C35 . 100.98(16) yes
C30 . Fe27 . C35 . 121.73(17) yes
C31 . Fe27 . C35 . 161.35(16) yes
C26 . Fe27 . C36 . 120.25(15) yes
C28 . Fe27 . C36 . 104.61(16) yes
C29 . Fe27 . C36 . 121.74(17) yes
C30 . Fe27 . C36 . 158.75(17) yes
C31 . Fe27 . C36 . 157.84(16) yes
C32 . Fe27 . C33 . 40.04(18) yes
C32 . Fe27 . C34 . 67.43(16) yes
C33 . Fe27 . C34 . 39.84(16) yes
C32 . Fe27 . C35 . 67.58(17) yes
C33 . Fe27 . C35 . 67.12(17) yes
C34 . Fe27 . C35 . 40.09(17) yes
C32 . Fe27 . C36 . 40.44(18) yes
C33 . Fe27 . C36 . 67.85(17) yes
C34 . Fe27 . C36 . 68.24(16) yes
C35 . Fe27 . C36 . 40.81(17) yes
C26 . C28 . Fe27 . 70.15(19) yes
C26 . C28 . C29 . 107.7(3) yes
Fe27 . C28 . C29 . 69.8(2) yes
C26 . C28 . H281 . 126.1 no
Fe27 . C28 . H281 . 125.9 no
C29 . C28 . H281 . 126.2 no
C28 . C29 . Fe27 . 69.28(19) yes
C28 . C29 . C30 . 108.9(3) yes
Fe27 . C29 . C30 . 70.4(2) yes
C28 . C29 . H291 . 128.3 no
Fe27 . C29 . H291 . 124.3 no
C30 . C29 . H291 . 122.8 no
C29 . C30 . Fe27 . 69.4(2) yes
C29 . C30 . C31 . 108.3(3) yes
Fe27 . C30 . C31 . 69.6(2) yes
C29 . C30 . H301 . 125.8 no
Fe27 . C30 . H301 . 124.5 no
C31 . C30 . H301 . 125.8 no
C26 . C31 . C30 . 107.9(3) yes
C26 . C31 . Fe27 . 69.46(18) yes
C30 . C31 . Fe27 . 70.0(2) yes
C26 . C31 . H311 . 126.7 no
C30 . C31 . H311 . 125.2 no
Fe27 . C31 . H311 . 129.3 no
Fe27 . C32 . C33 . 71.1(2) yes
Fe27 . C32 . C36 . 69.1(2) yes
C33 . C32 . C36 . 108.7(4) yes
Fe27 . C32 . H321 . 123.2 no
C33 . C32 . H321 . 126.4 no
C36 . C32 . H321 . 124.8 no
Fe27 . C33 . C32 . 68.8(2) yes
Fe27 . C33 . C34 . 69.3(2) yes
C32 . C33 . C34 . 107.7(4) yes
Fe27 . C33 . H331 . 122.2 no
C32 . C33 . H331 . 126.6 no
C34 . C33 . H331 . 125.4 no
C33 . C34 . Fe27 . 70.8(2) yes
C33 . C34 . C35 . 107.8(4) yes
Fe27 . C34 . C35 . 68.8(2) yes
C33 . C34 . H341 . 129.0 no
Fe27 . C34 . H341 . 124.5 no
C35 . C34 . H341 . 123.2 no
C34 . C35 . Fe27 . 71.1(2) yes
C34 . C35 . C36 . 109.0(4) yes
Fe27 . C35 . C36 . 69.6(2) yes
C34 . C35 . H351 . 124.5 no
Fe27 . C35 . H351 . 123.7 no
C36 . C35 . H351 . 126.4 no
C35 . C36 . C32 . 106.8(4) yes
C35 . C36 . Fe27 . 69.6(2) yes
C32 . C36 . Fe27 . 70.5(2) yes
C35 . C36 . H361 . 125.7 no
C32 . C36 . H361 . 127.4 no
Fe27 . C36 . H361 . 124.0 no
N24 . C37 . C38 . 113.1(3) yes
N24 . C37 . H371 . 107.4 no
C38 . C37 . H371 . 105.2 no
N24 . C37 . H372 . 109.9 no
C38 . C37 . H372 . 109.9 no
H371 . C37 . H372 . 111.3 no
C37 . C38 . C39 . 119.1(3) yes
C37 . C38 . C43 . 121.6(3) yes
C39 . C38 . C43 . 119.2(3) yes
C38 . C39 . C40 . 120.2(3) yes
C38 . C39 . H391 . 117.6 no
C40 . C39 . H391 . 122.2 no
C39 . C40 . C41 . 120.1(3) yes
C39 . C40 . H401 . 119.4 no
C41 . C40 . H401 . 120.6 no
C40 . C41 . C42 . 120.6(3) yes
C40 . C41 . H411 . 119.6 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 119.0(3) yes
C41 . C42 . C44 . 119.5(3) yes
C43 . C42 . C44 . 121.4(3) yes
C38 . C43 . C42 . 121.0(3) yes
C38 . C43 . H431 . 119.4 no
C42 . C43 . H431 . 119.6 no
C42 . C44 . N45 . 113.0(3) yes
C42 . C44 . H441 . 108.9 no
N45 . C44 . H441 . 106.1 no
C42 . C44 . H442 . 110.4 no
N45 . C44 . H442 . 109.1 no
H441 . C44 . H442 . 109.2 no
C44 . N45 . C14 . 127.7(3) yes
C44 . N45 . C46 . 122.8(3) yes
C14 . N45 . C46 . 109.5(3) yes
N45 . C46 . C47 . 107.1(3) yes
N45 . C46 . H461 . 125.4 no
C47 . C46 . H461 . 127.5 no
N15 . C47 . C46 . 107.6(3) yes
N15 . C47 . H471 . 124.3 no
C46 . C47 . H471 . 128.0 no
C19 . C48 . C49 . 119.8(3) yes
C19 . C48 . H481 . 120.0 no
C49 . C48 . H481 . 120.1 no
C48 . C49 . C50 . 120.1(3) yes
C48 . C49 . H491 . 121.3 no
C50 . C49 . H491 . 118.6 no
C17 . C50 . C49 . 120.3(3) yes
C17 . C50 . H501 . 120.8 no
C49 . C50 . H501 . 118.8 no
C52 . O51 . H512 . 100.8 no
O51 . C52 . H522 . 107.0 no
O51 . C52 . H521 . 106.6 no
H522 . C52 . H521 . 110.8 no
O51 . C52 . H523 . 108.7 no
H522 . C52 . H523 . 111.7 no
H521 . C52 . H523 . 111.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O51 . 135 1.00 2.44 3.225(6) yes
C16 . H162 . C11 . 125 0.98 2.52 3.182(6) yes
C33 . H331 . O51 2_666 167 0.97 2.44 3.387(6) yes


_database_code_depnum_ccdc_archive 'CCDC 954139'